82 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.272000 0.000000 0.000000 }, { -4.636000 8.029788 0.000000 }, { 0.000000 0.000000 17.716000 }] La 0.000000 5.353138 13.287000 2.010279 La 4.636000 2.676650 4.429000 2.010279 Gd 0.000000 0.000000 0.000000 1.911097 Gd 0.000000 0.000000 8.858000 1.911098 H 2.536819 4.816267 16.265060 0.130595 H 1.582730 5.440984 17.299674 0.117578 H -1.733400 3.424705 16.265060 0.130596 H -0.715335 3.938611 17.299674 0.117579 H -0.803419 7.818605 16.265060 0.130598 H -0.867396 6.679981 17.299674 0.117578 H 2.536819 4.816267 10.308940 0.130595 H 1.582730 5.440984 9.274326 0.117578 H -1.733400 3.424705 10.308940 0.130597 H -0.715335 3.938611 9.274326 0.117579 H -0.803419 7.818605 10.308940 0.130598 H -0.867396 6.679981 9.274326 0.117578 H 7.172819 3.213521 1.450940 0.130596 H 6.218730 2.588804 0.416326 0.117578 H 2.902600 4.605083 1.450940 0.130596 H 3.920665 4.091177 0.416326 0.117580 H 3.832581 0.211183 1.450940 0.130597 H 3.768604 1.349807 0.416326 0.117578 H 7.172819 3.213521 7.407060 0.130596 H 6.218730 2.588804 8.441674 0.117578 H 2.902600 4.605083 7.407060 0.130596 H 3.920665 4.091177 8.441674 0.117579 H 3.832581 0.211183 7.407060 0.130597 H 3.768604 1.349807 8.441674 0.117578 C 2.193292 6.755461 15.861135 0.698741 C 2.367605 5.586324 16.791225 -0.192682 C 0.117754 2.752611 15.861135 0.698726 C -0.981905 3.186220 16.791225 -0.192684 C -2.311046 6.551504 15.861135 0.698740 C -1.385700 7.287033 16.791225 -0.192682 C 2.193292 6.755461 10.712865 0.698741 C 2.367605 5.586324 9.782775 -0.192682 C 0.117754 2.752611 10.712865 0.698725 C -0.981905 3.186220 9.782775 -0.192684 C -2.311046 6.551504 10.712865 0.698740 C -1.385700 7.287033 9.782775 -0.192682 C 6.829292 1.274327 1.854865 0.698741 C 7.003605 2.443464 0.924775 -0.192682 C 4.753754 5.277177 1.854865 0.698726 C 3.654095 4.843568 0.924775 -0.192685 C 2.324954 1.478284 1.854865 0.698740 C 3.250300 0.742755 0.924775 -0.192682 C 6.829292 1.274327 7.003135 0.698741 C 7.003605 2.443464 7.933225 -0.192682 C 4.753754 5.277177 7.003135 0.698726 C 3.654095 4.843568 7.933225 -0.192684 C 2.324954 1.478284 7.003135 0.698740 C 3.250300 0.742755 7.933225 -0.192682 O 2.888692 7.772032 16.070715 -0.618681 O 1.348612 6.641438 14.954961 -0.674710 O 0.650431 1.642092 16.070715 -0.618675 O 0.441347 3.541137 14.954961 -0.674664 O -3.539122 6.645453 16.070715 -0.618681 O -1.789960 5.877002 14.954961 -0.674703 O 2.888692 7.772032 10.503285 -0.618681 O 1.348612 6.641438 11.619039 -0.674710 O 0.650431 1.642092 10.503285 -0.618675 O 0.441347 3.541137 11.619039 -0.674664 O -3.539122 6.645453 10.503285 -0.618681 O -1.789960 5.877002 11.619039 -0.674703 O 7.524692 0.257756 1.645285 -0.618680 O 5.984612 1.388350 2.761039 -0.674710 O 5.286431 6.387696 1.645285 -0.618676 O 5.077347 4.488651 2.761039 -0.674664 O 1.096878 1.384335 1.645285 -0.618681 O 2.846040 2.152786 2.761039 -0.674703 O 7.524692 0.257756 7.212715 -0.618681 O 5.984612 1.388350 6.096961 -0.674710 O 5.286431 6.387696 7.212715 -0.618675 O 5.077347 4.488651 6.096961 -0.674664 O 1.096878 1.384335 7.212715 -0.618681 O 2.846040 2.152786 6.096961 -0.674703 O 3.392161 5.875396 0.000000 -0.228837 O -1.243839 2.154392 0.000000 -0.228838 O 2.487678 0.000000 0.000000 -0.228840 O 3.392161 5.875396 8.858000 -0.228837 O -1.243839 2.154392 8.858000 -0.228838 O 2.487678 0.000000 8.858000 -0.228840 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 La 0.000000 5.353138 13.287000 2.010279 247.621760 0.55203407E+04 0.22165177E+06 27.780525 21.658453 1.417218 2.043169 0.999485 100.921770 273.404752 0.478719 0.318655 -1.257634 -0.000007 0.000112 0.000001 0.000112 0.000055 -0.000000 0.000000 0.000190 -0.874048 -0.291349 0.145565 0.145785 34.462232 24.548627 -0.000115 -0.000002 24.549519 0.000003 54.288550 0.000174 2 La 4.636000 2.676650 4.429000 2.010279 247.621573 0.55203366E+04 0.22165156E+06 27.780508 21.658442 1.417225 2.043171 0.999485 100.921765 273.404694 0.478719 0.318655 -1.257634 -0.000008 -0.000110 0.000001 0.000110 -0.000053 0.000000 0.000000 0.000189 -0.874048 -0.291349 0.145566 0.145783 34.462209 24.548623 0.000112 0.000003 24.549490 0.000003 54.288514 0.000175 3 Gd 0.000000 0.000000 0.000000 1.911097 171.056403 0.43324692E+04 0.16130343E+06 21.464392 18.993930 1.967281 2.300107 0.997552 82.993821 206.191274 0.526832 0.312267 -1.283047 -0.000001 -0.000002 -0.000000 0.000002 0.000002 0.000004 -0.000005 -0.000006 0.539404 -0.089904 -0.089898 0.179801 23.798901 26.509872 0.000005 0.000003 26.509933 -0.000023 18.376897 0.000003 4 Gd 0.000000 0.000000 8.858000 1.911098 171.056439 0.43324701E+04 0.16130346E+06 21.464384 18.993923 1.967288 2.300110 0.997552 82.993777 206.191074 0.526833 0.312266 -1.283048 -0.000001 -0.000002 0.000000 0.000002 0.000002 -0.000004 0.000005 -0.000005 0.539404 -0.089903 -0.089898 0.179801 23.798891 26.509861 0.000006 -0.000002 26.509923 0.000026 18.376890 0.000004 5 H 2.536819 4.816267 16.265060 0.130595 1.099365 0.86956697E+01 0.86835375E+02 1.758129 1.724572 -0.823420 2.500838 0.999238 3.350346 9.343134 0.478213 1.282598 -0.711226 0.009670 -0.024047 -0.020050 0.032769 -0.005668 -0.001459 0.005267 0.007364 -0.002655 -0.008592 -0.000261 0.008853 1.757216 1.521497 -0.058972 0.010684 2.027222 0.355867 1.722931 0.000001 6 H 1.582730 5.440984 17.299674 0.117578 1.003184 0.77291857E+01 0.75180289E+02 1.661813 1.628229 -0.767234 2.515130 0.999323 3.414617 9.495214 0.489562 1.286259 -0.708483 -0.017090 -0.002396 0.023907 0.029485 -0.000283 -0.002715 0.002669 0.006163 0.030130 -0.008490 -0.002513 0.011003 1.673051 2.096591 0.091423 -0.229777 1.426536 -0.064197 1.496025 0.000000 7 H -1.733400 3.424705 16.265060 0.130596 1.099348 0.86954873E+01 0.86833066E+02 1.758108 1.724552 -0.823410 2.500844 0.999238 3.350315 9.343010 0.478217 1.282596 -0.711227 -0.025662 0.003649 -0.020050 0.032769 0.006022 0.005292 -0.001370 0.006136 -0.002654 -0.008592 -0.000262 0.008854 1.757195 1.951838 -0.189495 0.302842 1.596838 -0.187182 1.722910 0.000001 8 H -0.715335 3.938611 17.299674 0.117579 1.003191 0.77292472E+01 0.75181035E+02 1.661818 1.628235 -0.767251 2.515122 0.999323 3.414630 9.495259 0.489561 1.286258 -0.708483 0.006469 0.015999 0.023907 0.029485 0.002810 0.003670 0.001017 -0.002590 0.030129 -0.008489 -0.002513 0.011003 1.673056 1.514880 0.244432 0.059292 2.008258 0.231093 1.496031 0.000000 9 H -0.803419 7.818605 16.265060 0.130598 1.099325 0.86952499E+01 0.86830019E+02 1.758077 1.724523 -0.823380 2.500859 0.999239 3.350272 9.342824 0.478224 1.282588 -0.711228 0.015991 0.020399 -0.020051 0.032770 -0.000355 -0.003833 -0.003898 -0.013500 -0.002652 -0.008594 -0.000260 0.008854 1.757165 1.849662 0.248461 -0.313516 1.698953 -0.168675 1.722880 0.000001 10 H -0.867396 6.679981 17.299674 0.117578 1.003188 0.77292190E+01 0.75180682E+02 1.661815 1.628231 -0.767238 2.515127 0.999323 3.414621 9.495225 0.489562 1.286258 -0.708483 0.010621 -0.013602 0.023906 0.029484 -0.002527 -0.000954 -0.003686 -0.003572 0.030130 -0.008490 -0.002513 0.011003 1.673053 1.673228 -0.335855 0.170486 1.849906 -0.166893 1.496027 0.000000 11 H 2.536819 4.816267 10.308940 0.130595 1.099365 0.86956682E+01 0.86835357E+02 1.758128 1.724572 -0.823421 2.500838 0.999238 3.350346 9.343134 0.478213 1.282599 -0.711226 0.009670 -0.024048 0.020050 0.032769 -0.005668 0.001459 -0.005267 0.007364 -0.002655 -0.008592 -0.000261 0.008853 1.757216 1.521497 -0.058972 -0.010684 2.027222 -0.355867 1.722930 0.000001 12 H 1.582730 5.440984 9.274326 0.117578 1.003184 0.77291850E+01 0.75180285E+02 1.661813 1.628229 -0.767235 2.515129 0.999323 3.414617 9.495216 0.489561 1.286260 -0.708483 -0.017090 -0.002396 -0.023907 0.029484 -0.000283 0.002715 -0.002669 0.006163 0.030130 -0.008490 -0.002513 0.011003 1.673051 2.096591 0.091423 0.229777 1.426536 0.064197 1.496025 0.000000 13 H -1.733400 3.424705 10.308940 0.130597 1.099345 0.86954567E+01 0.86832683E+02 1.758105 1.724549 -0.823407 2.500845 0.999238 3.350309 9.342989 0.478217 1.282596 -0.711227 -0.025662 0.003649 0.020050 0.032770 0.006022 -0.005292 0.001369 0.006137 -0.002655 -0.008592 -0.000262 0.008854 1.757192 1.951834 -0.189495 -0.302841 1.596835 0.187181 1.722907 0.000001 14 H -0.715335 3.938611 9.274326 0.117579 1.003190 0.77292467E+01 0.75181032E+02 1.661819 1.628235 -0.767251 2.515122 0.999323 3.414630 9.495260 0.489561 1.286258 -0.708483 0.006469 0.015999 -0.023907 0.029485 0.002810 -0.003670 -0.001017 -0.002590 0.030130 -0.008489 -0.002513 0.011003 1.673057 1.514880 0.244432 -0.059291 2.008258 -0.231093 1.496031 0.000000 15 H -0.803419 7.818605 10.308940 0.130598 1.099325 0.86952459E+01 0.86829972E+02 1.758077 1.724523 -0.823380 2.500859 0.999239 3.350271 9.342822 0.478223 1.282589 -0.711228 0.015991 0.020399 0.020051 0.032770 -0.000355 0.003833 0.003898 -0.013500 -0.002652 -0.008594 -0.000260 0.008854 1.757165 1.849661 0.248461 0.313516 1.698953 0.168675 1.722880 0.000001 16 H -0.867396 6.679981 9.274326 0.117578 1.003188 0.77292231E+01 0.75180732E+02 1.661816 1.628232 -0.767238 2.515127 0.999323 3.414622 9.495228 0.489562 1.286257 -0.708483 0.010621 -0.013602 -0.023906 0.029484 -0.002527 0.000954 0.003686 -0.003572 0.030130 -0.008490 -0.002513 0.011003 1.673054 1.673228 -0.335855 -0.170486 1.849906 0.166893 1.496027 0.000000 17 H 7.172819 3.213521 1.450940 0.130596 1.099343 0.86954336E+01 0.86832329E+02 1.758097 1.724542 -0.823401 2.500848 0.999239 3.350304 9.342945 0.478221 1.282589 -0.711228 0.009671 0.024048 0.020050 0.032770 0.005669 0.001460 0.005268 0.007364 -0.002653 -0.008593 -0.000262 0.008855 1.757185 1.521472 0.058971 -0.010683 2.027182 0.355857 1.722900 0.000001 18 H 6.218730 2.588804 0.416326 0.117578 1.003187 0.77292136E+01 0.75180624E+02 1.661815 1.628232 -0.767236 2.515129 0.999323 3.414621 9.495228 0.489561 1.286259 -0.708483 -0.017090 0.002396 -0.023907 0.029484 0.000283 0.002715 0.002669 0.006163 0.030130 -0.008490 -0.002513 0.011003 1.673053 2.096595 -0.091424 0.229777 1.426538 -0.064198 1.496027 0.000000 19 H 2.902600 4.605083 1.450940 0.130596 1.099363 0.86956489E+01 0.86835134E+02 1.758127 1.724571 -0.823426 2.500836 0.999238 3.350345 9.343136 0.478213 1.282600 -0.711226 -0.025661 -0.003649 0.020049 0.032769 -0.006022 -0.005291 -0.001369 0.006135 -0.002655 -0.008592 -0.000261 0.008853 1.757215 1.951861 0.189499 -0.302846 1.596855 -0.187186 1.722929 0.000001 20 H 3.920665 4.091177 0.416326 0.117580 1.003183 0.77291799E+01 0.75180248E+02 1.661814 1.628231 -0.767245 2.515125 0.999323 3.414617 9.495227 0.489560 1.286263 -0.708482 0.006470 -0.015999 -0.023907 0.029485 -0.002810 -0.003670 0.001017 -0.002590 0.030129 -0.008489 -0.002513 0.011003 1.673052 1.514877 -0.244431 -0.059292 2.008251 0.231092 1.496027 0.000001 21 H 3.832581 0.211183 1.450940 0.130597 1.099332 0.86953184E+01 0.86830913E+02 1.758088 1.724533 -0.823383 2.500858 0.999239 3.350283 9.342880 0.478221 1.282593 -0.711228 0.015992 -0.020398 0.020051 0.032770 0.000355 0.003833 -0.003898 -0.013498 -0.002654 -0.008593 -0.000260 0.008853 1.757175 1.849673 -0.248464 0.313519 1.698963 -0.168676 1.722890 0.000001 22 H 3.768604 1.349807 0.416326 0.117578 1.003191 0.77292486E+01 0.75181028E+02 1.661817 1.628233 -0.767242 2.515125 0.999323 3.414628 9.495242 0.489562 1.286255 -0.708484 0.010620 0.013602 -0.023906 0.029484 0.002527 0.000954 -0.003686 -0.003572 0.030131 -0.008490 -0.002513 0.011003 1.673055 1.673229 0.335855 -0.170486 1.849908 -0.166894 1.496028 0.000000 23 H 7.172819 3.213521 7.407060 0.130596 1.099344 0.86954423E+01 0.86832442E+02 1.758098 1.724543 -0.823402 2.500847 0.999239 3.350305 9.342951 0.478220 1.282590 -0.711228 0.009671 0.024048 -0.020050 0.032770 0.005669 -0.001461 -0.005268 0.007364 -0.002653 -0.008593 -0.000262 0.008855 1.757186 1.521473 0.058971 0.010683 2.027184 -0.355858 1.722901 0.000001 24 H 6.218730 2.588804 8.441674 0.117578 1.003187 0.77292139E+01 0.75180627E+02 1.661815 1.628231 -0.767235 2.515129 0.999323 3.414621 9.495227 0.489562 1.286258 -0.708483 -0.017090 0.002396 0.023907 0.029484 0.000283 -0.002715 -0.002669 0.006163 0.030130 -0.008490 -0.002513 0.011003 1.673053 2.096595 -0.091424 -0.229777 1.426538 0.064198 1.496027 0.000000 25 H 2.902600 4.605083 7.407060 0.130596 1.099363 0.86956464E+01 0.86835103E+02 1.758127 1.724571 -0.823425 2.500836 0.999238 3.350344 9.343133 0.478213 1.282600 -0.711226 -0.025661 -0.003649 -0.020049 0.032769 -0.006022 0.005291 0.001370 0.006135 -0.002655 -0.008592 -0.000261 0.008853 1.757215 1.951861 0.189499 0.302847 1.596855 0.187186 1.722929 0.000001 26 H 3.920665 4.091177 8.441674 0.117579 1.003184 0.77291817E+01 0.75180271E+02 1.661815 1.628231 -0.767245 2.515126 0.999323 3.414617 9.495228 0.489560 1.286263 -0.708482 0.006470 -0.015999 0.023907 0.029485 -0.002810 0.003670 -0.001017 -0.002590 0.030129 -0.008489 -0.002513 0.011003 1.673053 1.514877 -0.244431 0.059292 2.008252 -0.231092 1.496028 0.000000 27 H 3.832581 0.211183 7.407060 0.130597 1.099331 0.86953089E+01 0.86830801E+02 1.758088 1.724533 -0.823382 2.500858 0.999239 3.350281 9.342876 0.478220 1.282594 -0.711227 0.015992 -0.020398 -0.020051 0.032770 0.000354 -0.003833 0.003898 -0.013498 -0.002654 -0.008593 -0.000260 0.008853 1.757175 1.849673 -0.248464 -0.313519 1.698962 0.168676 1.722890 0.000001 28 H 3.768604 1.349807 8.441674 0.117578 1.003192 0.77292534E+01 0.75181089E+02 1.661818 1.628234 -0.767243 2.515124 0.999323 3.414629 9.495247 0.489562 1.286255 -0.708484 0.010620 0.013602 0.023906 0.029484 0.002527 -0.000954 0.003686 -0.003572 0.030131 -0.008490 -0.002513 0.011003 1.673056 1.673230 0.335856 0.170486 1.849909 0.166894 1.496029 0.000000 29 C 2.193292 6.755461 15.861135 0.698741 21.331314 0.22370254E+03 0.45178344E+04 7.180754 5.402839 -0.211598 2.014182 0.999370 21.026733 58.678331 0.619787 0.489333 -1.007756 -0.001953 0.044833 -0.051671 0.068438 -0.055686 -0.084447 0.019388 0.048427 0.012786 -0.084255 -0.034579 0.118834 8.225519 8.310819 1.910375 3.560616 8.199771 -0.421159 8.165966 -0.000000 30 C 2.367605 5.586324 16.791225 -0.192682 25.162900 0.37590022E+03 0.85671382E+04 7.475635 6.418275 -0.020619 1.992601 0.998100 28.793521 82.925445 0.653955 0.410956 -1.062073 0.085523 -0.004170 0.072556 0.112232 -0.007056 0.015654 0.014837 0.070679 0.058381 -0.049759 0.011062 0.038696 8.100940 8.197417 -0.030290 2.408084 7.590959 -1.156959 8.514444 -0.000006 31 C 0.117754 2.752611 15.861135 0.698726 21.331688 0.22370627E+03 0.45179254E+04 7.180808 5.402864 -0.211558 2.014189 0.999370 21.026907 58.678785 0.619789 0.489329 -1.007759 0.039801 -0.020728 -0.051667 0.068434 0.048813 0.059015 0.063437 0.072237 0.012784 -0.084252 -0.034582 0.118833 8.225597 6.573136 -0.907093 -2.145066 9.937579 -2.873071 8.166075 -0.000000 32 C -0.981905 3.186220 16.791225 -0.192684 25.162989 0.37590177E+03 0.85671816E+04 7.475651 6.418286 -0.020625 1.992599 0.998100 28.793589 82.925653 0.653954 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-0.000005 68 O 5.077347 4.488651 2.761039 -0.674664 41.647107 0.57972845E+03 0.14186271E+05 9.444710 7.393319 0.384131 2.142780 0.996573 29.181377 77.118909 0.707908 0.353578 -1.144562 0.024054 0.088001 -0.049736 0.103906 -0.059881 -0.044828 -0.013864 -0.022313 0.039785 -0.086762 0.023426 0.063336 10.987459 6.583734 -1.584682 1.716392 12.533625 -6.333988 13.845019 -0.000011 69 O 1.096878 1.384335 1.645285 -0.618681 36.768209 0.54260267E+03 0.13061980E+05 8.708644 7.177543 0.398685 2.164946 0.998045 28.200998 73.958324 0.714625 0.356042 -1.142395 0.014330 0.024038 0.071365 0.076656 0.023226 0.022751 -0.072640 0.011018 -0.103300 -0.096240 0.030608 0.065632 9.697798 15.689429 1.532755 2.657165 6.550682 1.039103 6.853284 -0.000005 70 O 2.846040 2.152786 2.761039 -0.674703 41.647980 0.57974703E+03 0.14186831E+05 9.444800 7.393407 0.384150 2.142780 0.996570 29.181931 77.120510 0.707909 0.353575 -1.144565 -0.088267 -0.023174 -0.049754 0.103939 0.039601 0.034365 -0.031904 -0.092594 0.039741 -0.086733 0.023363 0.063370 10.987544 9.673851 3.368780 4.627167 9.443728 4.653495 13.845052 -0.000011 71 O 7.524692 0.257756 7.212715 -0.618681 36.768246 0.54260341E+03 0.13062004E+05 8.708657 7.177554 0.398691 2.164949 0.998045 28.200980 73.958311 0.714623 0.356042 -1.142395 -0.027985 0.000393 -0.071366 0.076657 -0.016384 -0.051531 -0.056025 0.034725 -0.103302 -0.096241 0.030608 0.065633 9.697811 10.162767 -4.723577 2.228464 12.077381 -1.781617 6.853286 -0.000005 72 O 5.984612 1.388350 6.096961 -0.674710 41.648285 0.57975630E+03 0.14187111E+05 9.444824 7.393451 0.384407 2.142852 0.996573 29.182222 77.121357 0.707909 0.353574 -1.144567 0.064197 -0.064864 0.049756 0.103943 0.020298 -0.010458 -0.045716 0.114890 0.039718 -0.086734 0.023351 0.063383 10.987548 12.418672 -1.784060 6.343563 6.698937 -1.680539 13.845035 -0.000011 73 O 5.286431 6.387696 7.212715 -0.618675 36.768266 0.54260296E+03 0.13061993E+05 8.708668 7.177558 0.398661 2.164939 0.998045 28.200977 73.958364 0.714622 0.356043 -1.142394 0.013652 -0.024428 -0.071362 0.076653 -0.006843 0.074285 -0.016621 -0.045735 -0.103304 -0.096242 0.030605 0.065637 9.697832 7.507999 3.190848 0.428703 14.732190 2.820743 6.853306 -0.000005 74 O 5.077347 4.488651 6.096961 -0.674664 41.647141 0.57972898E+03 0.14186288E+05 9.444716 7.393323 0.384129 2.142779 0.996573 29.181387 77.118951 0.707908 0.353578 -1.144562 0.024054 0.088001 0.049736 0.103906 -0.059881 0.044828 0.013864 -0.022314 0.039786 -0.086762 0.023426 0.063336 10.987467 6.583737 -1.584683 -1.716393 12.533634 6.333994 13.845028 -0.000012 75 O 1.096878 1.384335 7.212715 -0.618681 36.768186 0.54260228E+03 0.13061968E+05 8.708640 7.177540 0.398687 2.164947 0.998045 28.200991 73.958294 0.714625 0.356042 -1.142395 0.014330 0.024038 -0.071365 0.076656 0.023226 -0.022751 0.072640 0.011018 -0.103300 -0.096240 0.030607 0.065632 9.697793 15.689421 1.532754 -2.657163 6.550679 -1.039102 6.853280 -0.000004 76 O 2.846040 2.152786 6.096961 -0.674703 41.647947 0.57974652E+03 0.14186816E+05 9.444795 7.393404 0.384151 2.142780 0.996570 29.181921 77.120470 0.707909 0.353575 -1.144565 -0.088267 -0.023173 0.049754 0.103940 0.039601 -0.034365 0.031904 -0.092594 0.039741 -0.086733 0.023363 0.063370 10.987537 9.673844 3.368778 -4.627163 9.443723 -4.653492 13.845043 -0.000011 77 O 3.392161 5.875396 0.000000 -0.228837 32.473329 0.44508055E+03 0.10204612E+05 8.175158 6.538689 -0.047007 2.067410 0.999139 24.083464 61.797761 0.741608 0.360225 -1.138169 -0.118909 -0.205957 0.000000 0.237818 -0.005286 0.124861 -0.072089 0.006104 0.194387 -0.131949 -0.038502 0.170451 9.303200 9.088203 -0.601156 4.637400 8.394054 -2.677407 10.427343 -0.000003 78 O -1.243839 2.154392 0.000000 -0.228838 32.473343 0.44508080E+03 0.10204619E+05 8.175161 6.538691 -0.047012 2.067408 0.999139 24.083472 61.797789 0.741607 0.360225 -1.138168 -0.118909 0.205957 -0.000000 0.237818 0.005286 -0.124862 -0.072089 0.006104 0.194387 -0.131950 -0.038501 0.170451 9.303203 9.088213 0.601164 -4.637401 8.394060 -2.677412 10.427336 -0.000003 79 O 2.487678 0.000000 0.000000 -0.228840 32.473366 0.44508140E+03 0.10204635E+05 8.175160 6.538693 -0.047005 2.067409 0.999139 24.083498 61.797842 0.741608 0.360225 -1.138169 0.237819 0.000000 -0.000000 0.237819 -0.000000 0.000000 0.144178 -0.012206 0.194388 -0.131950 -0.038501 0.170451 9.303200 8.046974 0.000002 0.000004 9.435310 5.354809 10.427315 -0.000003 80 O 3.392161 5.875396 8.858000 -0.228837 32.473331 0.44508059E+03 0.10204613E+05 8.175158 6.538689 -0.047007 2.067410 0.999139 24.083465 61.797762 0.741608 0.360225 -1.138169 -0.118909 -0.205957 -0.000000 0.237818 -0.005286 -0.124861 0.072089 0.006104 0.194387 -0.131949 -0.038502 0.170451 9.303200 9.088203 -0.601156 -4.637400 8.394054 2.677407 10.427343 -0.000003 81 O -1.243839 2.154392 8.858000 -0.228838 32.473332 0.44508062E+03 0.10204613E+05 8.175158 6.538690 -0.047011 2.067408 0.999139 24.083468 61.797769 0.741608 0.360225 -1.138169 -0.118909 0.205957 0.000000 0.237818 0.005286 0.124861 0.072089 0.006104 0.194388 -0.131950 -0.038501 0.170451 9.303200 9.088210 0.601164 4.637400 8.394057 2.677410 10.427332 -0.000003 82 O 2.487678 0.000000 8.858000 -0.228840 32.473370 0.44508146E+03 0.10204637E+05 8.175161 6.538694 -0.047005 2.067409 0.999139 24.083499 61.797850 0.741608 0.360225 -1.138169 0.237819 0.000000 0.000000 0.237819 -0.000000 0.000000 -0.144178 -0.012206 0.194388 -0.131950 -0.038501 0.170451 9.303201 8.046975 0.000003 -0.000004 9.435312 -5.354810 10.427317 -0.000003 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000086 The total net atomic charge of the unit cell is -0.000001 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 38610 The rms potential error without charges in kcal/mol is= 9.29120 The rms potential error with partial charges in kcal/mol is= 1.50355 The RRMSE value at monopole order= 0.16183 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.48380 The RRMSE value at monopole order with cloud penetration is= 0.15970 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.16079 The RRMSE value at dipole order= 0.12493 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.13308 The RRMSE value at dipole order with cloud penetration= 0.12195 ****************************************************** The electron densities and ab initio electrostatic potential were computed in VASP using the PBE functional and projector augmented wave method. See the main text of the journal article for a description of computational details. The atomic charges, dipoles, and quadrupoles were computed with the DDEC6 method as described in (a) T. A. Manz and N. Gabaldon Limas, RSC Adv. 6 (2016) 47771-47801 DOI: 10.1039/c6ra04656h (b) N. Gabaldon Limas and T. A. Manz, RSC Adv. 8 (2018) 2678-2707 DOI: 10.1039/c7ra11829e. For each atom in the material, the electron cloud parameters were fit to the spherically averaged atom-in-material electron density using radial positions for which this density was between 10^-4 and 10^-2 electrons per cubic bohr. The polarizabilities, dispersion coefficients, and quantum Drude oscillator (QDO) parameters were fit using the MCLF method. The magnetic structure of the system was optimized in VASP from the default ferromagnetic initial guess using spin polarization. The atomic spin moments (ASMs) were computed on this optimized magnetic structure using the DDEC6 partition as inputs to the method of T. A. Manz and D. S. Sholl, J. Chem. Theory Comput. 7 (2011) 4146-4164 DOI: 10.1021/ct200539n. The RMSE and RRMSE were computed using a uniform grid with Ewald summation.